Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/6-311G*
25 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | 3.60 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.595 | 0.336 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.372 |
Highest value | ClOO | chloroperoxy radical | 3.625 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.805 | 1 | 2 |
ClO | Monochlorine monoxide | 1.623 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.477 | 1 | 2 |
HOCl | hypochlorous acid | 1.672 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.536 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.671 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.670 | 1 | 2 |
1.670 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.609 | 1 | 2 |
1.609 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.459 | 1 | 2 |
1.459 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.372 | 1 | 2 |
1.372 | 1 | 3 | ||
ClOO | chloroperoxy radical | 3.625 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.736 | 1 | 2 |
FClO | chlorosyl fluoride | 1.486 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.663 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.669 | 1 | 3 |
HOClO | Chlorous acid | 1.640 | 1 | 2 |
1.534 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.669 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.680 | 1 | 3 |
1.680 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.410 | 1 | 3 |
1.410 | 1 | 4 | ||
ClO3- | chlorate anion | 1.486 | 1 | 2 |
1.486 | 1 | 3 | ||
1.486 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.680 | 1 | 2 |
HClO3 | Chloric Acid | 1.618 | 1 | 2 |
2.123 | 1 | 3 | ||
1.438 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.392 | 2 | 3 |
1.392 | 2 | 4 | ||
1.392 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.666 | 1 | 2 |
ClO4- | perchlorate anion | 1.445 | 1 | 2 |
1.445 | 1 | 3 | ||
1.445 | 1 | 4 | ||
1.445 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.399 | 1 | 2 |
HClO4 | perchloric acid | 1.397 | 1 | 2 |
1.594 | 1 | 3 | ||
1.408 | 1 | 4 | ||
1.408 | 1 | 5 |